CID 156380

4h-pyran-4-one, 3-hydroxy-2-isobutyl-

Structural Information

Molecular Formula
C9H12O3
SMILES
CC(C)CC1=C(C(=O)C=CO1)O
InChI
InChI=1S/C9H12O3/c1-6(2)5-8-9(11)7(10)3-4-12-8/h3-4,6,11H,5H2,1-2H3
InChIKey
BYAVMBAAZQAOHB-UHFFFAOYSA-N
Compound name
3-hydroxy-2-(2-methylpropyl)pyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

168.07864 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.08592 132.3
[M+Na]+ 191.06786 141.2
[M-H]- 167.07136 136.0
[M+NH4]+ 186.11246 151.4
[M+K]+ 207.04180 140.8
[M+H-H2O]+ 151.07590 127.1
[M+HCOO]- 213.07684 154.4
[M+CH3COO]- 227.09249 177.1
[M+Na-2H]- 189.05331 138.5
[M]+ 168.07809 134.8
[M]- 168.07919 134.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe